(oxolan-2-ylmethyl)(pyridin-4-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 666163
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c2sccc2)ncc(CN(Cc2ccncc2)CC2OCCC2)cn1
• Canonical SMILES: C1COC(C1)CN(Cc1ccncc1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C20H22N4OS/c1-3-18(25-9-1)15-24(13-16-5-7-21-8-6-16)14-17-11-22-20(23-12-17)19-4-2-10-26-19/h2,4-8,10-12,18H,1,3,9,13-15H2
• InChIKey: RHPLJNLKZGGFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl){[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: (pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl){[2-(2-thienyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1896191
• LogD (pH = 7.4): 2.608638
• Log P: 2.7784657
• 摩尔折射率: 114.2764 cm^3
• 极化性: 40.556187 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.42
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7